ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate

C12H17F5O4 — CID 129082246

IUPACethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate
SMILESCCCC(C)(COC(=O)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H17F5O4/c1-4-6-10(3,8(18)20-5-2)7-21-9(19)11(13,14)12(15,16)17/h4-7H2,1-3H3
InChIKeyYPRZQOXVQACTEY-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.10
Rot. Bonds7

About ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate

ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate (PubChem CID 129082246) has the molecular formula C12H17F5O4 and a molecular weight of 320.25 g/mol. Its IUPAC name is ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate
PubChem CID129082246
Molecular FormulaC12H17F5O4
Molecular Weight320.25 g/mol
Exact Mass320.10
IUPAC Nameethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate
SMILESCCCC(C)(COC(=O)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H17F5O4/c1-4-6-10(3,8(18)20-5-2)7-21-9(19)11(13,14)12(15,16)17/h4-7H2,1-3H3
InChIKeyYPRZQOXVQACTEY-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate
CID 122517397
ethyl 2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]pentanoate
CID 129082252
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
1-ethoxy-2,2,3,3,3-pentafluoropropan-1-ol;ethyl 2,2,3,3,3-pentafluoropropanoate
CID 160970563
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
ethyl 2,2-difluoro-3-hydroxy-5-methoxy-3,5-dimethylhexanoate
CID 62398989
(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
CID 154212931
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate?
The IUPAC name of ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate (CID 129082246) is ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate.
What is the SMILES notation for ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate?
The canonical SMILES for ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate is CCCC(C)(COC(=O)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate?
The InChIKey is YPRZQOXVQACTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O4/c1-4-6-10(3,8(18)20-5-2)7-21-9(19)11(13,14)12(15,16)17/h4-7H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate?
ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate has a molecular weight of 320.25 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxymethyl)pentanoate is sourced from PubChem (CID 129082246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).